LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
  using 1 OpenMP thread(s) per MPI task
variable	sname index h_atom

units 		real
newton		on
boundary        p p p
processors      1 * *


atom_style	wavepacket

read_data  	data.${sname}
read_data  	data.h_atom
  orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  2 atoms

#neighbor        2.0 nsq

pair_style      awpmd/cut -1. hartree ermscale 0.99 free flex_press
pair_coeff 	    * *



timestep        0.001

fix             1 all nve/awpmd

comm_modify	vel yes

compute         energies all pair awpmd/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        estatics equal c_energies[3]
variable        errestrain equal c_energies[4]

compute         peratom all stress/atom NULL
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

thermo          1
thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press

run 		10
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.52918
  ghost atom cutoff = 2.52918
  binsize = 1.26459, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair awpmd/cut, perpetual
      attributes: half, newton off
      pair build: half/bin/newtoff
      stencil: half/bin/3d/newtoff
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933)
Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes
Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press 
       0    -266.3192    -266.3192            0    266.32732            0   -532.64652            0            0    156.59865           -0 
       1    -266.3192    -266.3192            0    266.32789            0   -532.64709            0            0    167.49891           -0 
       2    -266.3192    -266.3192 1.219316e-15     266.3314            0    -532.6506            0 4.0905525e-13     235.2267 4.7017146e-11 
       3    -266.3192    -266.3192 8.3179871e-14    266.34548            0   -532.66468            0 2.7905123e-11    506.68594 3.2074377e-09 
       4    -266.3192    -266.3192 4.4091748e-12    266.39036            0   -532.70955            0 1.4791868e-09    1372.0565 1.7001894e-07 
       5   -266.31916   -266.31916 9.8904198e-11    266.51357            0   -532.83273            0 3.3180309e-08    3748.6725 3.8137718e-06 
       6   -266.31893   -266.31893 1.3132578e-09    266.81733            0   -533.13626            0 4.4057077e-07    9611.8807 5.0639565e-05 
       7   -266.31762   -266.31762 1.2317167e-08    267.50719            0   -533.82481            0 4.1321544e-06     22950.26 0.00047495321 
       8   -266.31123   -266.31123 9.0048883e-08    268.97689            0   -535.28812            0 3.0209534e-05    51470.197 0.0034723086 
       9   -266.28324   -266.28324 5.4612621e-07    271.95757            0   -538.24082            0 0.00018321403    109735.25   0.02105877 
      10   -266.17113   -266.17114 2.8729529e-06    277.79384            0   -543.96498            0 0.00096381615    225424.02   0.11078182 
Loop time of 0.00176561 on 4 procs for 10 steps with 2 atoms

Performance: 0.489 ns/day, 49.045 hours/ns, 5663.769 timesteps/s
87.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3419e-05 | 0.00012642 | 0.00030923 |   0.0 |  7.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00073171 | 0.00086534 | 0.001025   |   0.0 | 49.01
Output  | 0.00063562 | 0.00075388 | 0.00094962 |   0.0 | 42.70
Modify  | 3.8147e-06 | 4.4703e-06 | 6.1989e-06 |   0.0 |  0.25
Other   |            | 1.55e-05   |            |       |  0.88

Nlocal:    0.5 ave 2 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    249.5 ave 250 max 248 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    56.25 ave 225 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 225
Ave neighs/atom = 112.5
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
